Geometric, stability, and electronic properties of gold-doped Pd clusters (PdnAu, n = 3~20)
The structure, stability, and electronic properties of PdnAu (n = 3~20) clusters are studied by density functional theory. The results show that the clusters studied here prefer three-dimensional structures even with very small atom number. It is found that the binding energies of PdnAu clusters are higher than the corresponding pure Pdn clusters with the same atom number. Most PdnAu clusters studied here are magnetic with magnetic moments ranging from 1.0 to 7.0 μB. The dissociation energies of Pd atoms are lower than the doped gold atom, that is the doped Au atom will increase the mother clusters stability and activity.
KeywordsNanoclusters Geometric structures Binding energy DFT
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